1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 584147
• 分子式: C18H22N2O4S2
• 平均质量: 394.50828
• 单一同位素质量: 394.10209919
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H22N2O4S2/c1-12-18(13(2)24-19-12)26(22,23)20-10-6-7-14(11-20)17(21)15-8-4-5-9-16(15)25-3/h4-5,8-9,14H,6-7,10-11H2,1-3H3
• InChIKey: DFPAOLGZWRJKKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• 摩尔折射率: 103.9964 cm^3
• 极化性: 40.025963 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.935331
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3335779
• LogD (pH = 7.4): 2.3335798
• Log P: 2.33358

Provided by Chembridge

• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.37